------------------------------------------------------------- ---------------------- Welcome to the ----------------------- RuNNer Neural Network Energy Representation - RuNNer ---------- Release v1_1 (January 20, 2020) ---------- ---------- (c) 2008-2020 Prof. Dr. Joerg Behler ---------- ---------- Georg-August-Universitaet Goettingen ---------- ---------- Theoretische Chemie ---------- ---------- Tammannstr. 6 ---------- ---------- 37077 Goettingen, Germany ---------- ------------------------------------------------------------- ------------------------------------------------------------- This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses. ------------------------------------------------------------- ------------------------------------------------------------- When using RuNNer, please cite the following papers: J. Behler, Angew. Chem. Int. Ed. 56, 12828 (2017). J. Behler, Int. J. Quant. Chem. 115, 1032 (2015). ------------------------------------------------------------- Whenever using high-dimensional NNPs irrespective of the Code please cite: J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). ------------------------------------------------------------- The reference for the atom-centered symmetry functions is: J. Behler, J. Chem. Phys. 134, 074106 (2011). ------------------------------------------------------------- For high-dimensional NNs including electrostatics: N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). ------------------------------------------------------------- ------------------------------------------------------------- RuNNer has been written by Joerg Behler *** with contributions from some friends *** Tobias Morawietz - Nguyen Widrow weights and electrostatic screening Jovan Jose Kochumannil Varghese - Pair symmetry functions and pair NNPs Michael Gastegger and Philipp Marquetand - element decoupled Kalman filter Andreas Singraber - more efficient symmetry function type 3 implementation Sinja Klees and Mariana Rossi - some infrastructure for i-Pi compatibility ------------------------------------------------------------- ------------------------------------------------------------- General job information: ------------------------------------------------------------- Executing host : Z5R6U3.erc2.tc.lic.l User name : Starting date : 22. 7.2022 Starting time : 10 h 25 min Working directory : /raid5/scratch/nick/188360 ------------------------------------------------------------- ------------------------------------------------------------- Serial run requested ------------------------------------------------------------- Reading control parameters from input.nn ============================================================= ------------------------------------------------------------- ============================================================= General input parameters: ------------------------------------------------------------- Short range NN is on Electrostatic NN is off ------------------------------------------------------------- RuNNer nn_type_short 1 RuNNer is started in mode for fitting (2) debugging mode is F parallelization mode 1 enable detailed time measurement F enable detailed time measurement at epoch level F silent mode F NN force check F number of elements 3 elements (sorted): 1 H 6 C 78 Pt seed for random number generator 518 random number generator type 5 remove free atom reference energies F shortest allowed bond in structure 1.000 Cutoff_type for symmetry function is 1 Cutoff_alpha for inner cutoff radius is 0.000 ------------------------------------------------------------- Short range NN specifications: ------------------------------------------------------------- global hidden layers short range NN 2 global nodes hidden layers short NN 20 12 global activation functions short ttl ------------------------------------------------------------- General fitting parameters: ------------------------------------------------------------- number of fitting epochs 20 print date and time for each epoch F number of data sets in memory 10000 Fitting mode 1 (online learning) selected Randomly mixing all points in training set T save Kalman filter data F restart from old Kalman filter data F rescale symmetry functions T min value of scaled short range symmetry functions 0.000 max value of scaled short range symmetry functions 1.000 remove CMS from symmetry functions T calculate symmetry function correlation F weight analysis F environment analysis F find contradictions F fix some weights F using growth mode for fitting F global fit of short and charge NN (not implemented) F error unit for fitting eV Reading formatted files Writing formatted files Resetting Kalman filter matrices each epoch F Using old scaling data for restart F ------------------------------------------------------------- Fitting parameters short range part: ------------------------------------------------------------- using forces for fitting T using Kalman filter optimization (1) for short range energy using Kalman filter optimization (1) for short range forces short energy error threshold 0.00000000 short force error threshold 1.00000000 Kalman lambda (short) 0.98000000 Kalman nue (short) 0.99870000 use_noisematrix F Kalman damp (short energy) 1.00000000 Kalman damp (short force) 1.00000000 restart fit with old weights (short) T scaling factor for force update (scalefactorf) 1.00000000 grouping energies in blocks of 1 fraction of energies used for update 1.000 grouping forces in blocks of 1 fraction of forces used for update 0.050 Using Nguyen Widrow weights for short range NN Using repeated energy updates after each force update max_energy 10000.000 max force component used for fitting 10000.000 Ha/Bohr noise energy threshold 0.00000000 Ha/atom noise force threshold 0.00000000 Ha/Bohr restart fit with old weights (charge) F ------------------------------------------------------------- Fitting output options: ------------------------------------------------------------- write weights in every epoch 1 write temporary weights each epoch F write trainpoints.out and testpoints.out F write trainforces.out and testforces.out F ============================================================= Element pairs: 6 , shortest distance (Bohr) pair 1 H H 1.016 pair 2 H C 0.983 pair 3 H Pt 1.739 pair 5 C Pt 2.693 pair 6 Pt Pt 3.681 ============================================================= => short range NN weights type 1 H 1925 => short range NN weights type 1 C 1325 => short range NN weights type 1 Pt 2025 ------------------------------------------------------------- ------------------------------------------------- Atomic short range NN for element: H architecture 82 20 12 1 ------------------------------------------------- 1 G t t l 2 G t t 3 G t t 4 G t t 5 G t t 6 G t t 7 G t t 8 G t t 9 G t t 10 G t t 11 G t t 12 G t t 13 G t 14 G t 15 G t 16 G t 17 G t 18 G t 19 G t 20 G t 21 G 22 G 23 G 24 G 25 G 26 G 27 G 28 G 29 G 30 G 31 G 32 G 33 G 34 G 35 G 36 G 37 G 38 G 39 G 40 G 41 G 42 G 43 G 44 G 45 G 46 G 47 G 48 G 49 G 50 G 51 G 52 G 53 G 54 G 55 G 56 G 57 G 58 G 59 G 60 G 61 G 62 G 63 G 64 G 65 G 66 G 67 G 68 G 69 G 70 G 71 G 72 G 73 G 74 G 75 G 76 G 77 G 78 G 79 G 80 G 81 G 82 G ------------------------------------------------- Atomic short range NN for element: C architecture 52 20 12 1 ------------------------------------------------- 1 G t t l 2 G t t 3 G t t 4 G t t 5 G t t 6 G t t 7 G t t 8 G t t 9 G t t 10 G t t 11 G t t 12 G t t 13 G t 14 G t 15 G t 16 G t 17 G t 18 G t 19 G t 20 G t 21 G 22 G 23 G 24 G 25 G 26 G 27 G 28 G 29 G 30 G 31 G 32 G 33 G 34 G 35 G 36 G 37 G 38 G 39 G 40 G 41 G 42 G 43 G 44 G 45 G 46 G 47 G 48 G 49 G 50 G 51 G 52 G ------------------------------------------------- Atomic short range NN for element: Pt architecture 87 20 12 1 ------------------------------------------------- 1 G t t l 2 G t t 3 G t t 4 G t t 5 G t t 6 G t t 7 G t t 8 G t t 9 G t t 10 G t t 11 G t t 12 G t t 13 G t 14 G t 15 G t 16 G t 17 G t 18 G t 19 G t 20 G t 21 G 22 G 23 G 24 G 25 G 26 G 27 G 28 G 29 G 30 G 31 G 32 G 33 G 34 G 35 G 36 G 37 G 38 G 39 G 40 G 41 G 42 G 43 G 44 G 45 G 46 G 47 G 48 G 49 G 50 G 51 G 52 G 53 G 54 G 55 G 56 G 57 G 58 G 59 G 60 G 61 G 62 G 63 G 64 G 65 G 66 G 67 G 68 G 69 G 70 G 71 G 72 G 73 G 74 G 75 G 76 G 77 G 78 G 79 G 80 G 81 G 82 G 83 G 84 G 85 G 86 G 87 G ------------------------------------------------------------- ------------------------------------------------------------- short range atomic symmetry functions element H : ------------------------------------------------------------- 1 H 2 H 0.000 0.000 13.000 2 H 2 C 0.000 0.000 13.000 3 H 2 Pt 0.000 0.000 13.000 4 H 2 Pt 0.005 0.000 13.000 5 H 2 H 0.007 0.000 13.000 6 H 2 C 0.007 0.000 13.000 7 H 2 Pt 0.012 0.000 13.000 8 H 2 H 0.018 0.000 13.000 9 H 2 C 0.018 0.000 13.000 10 H 2 Pt 0.022 0.000 13.000 11 H 2 H 0.035 0.000 13.000 12 H 2 C 0.036 0.000 13.000 13 H 2 Pt 0.037 0.000 13.000 14 H 2 Pt 0.060 0.000 13.000 15 H 2 H 0.065 0.000 13.000 16 H 2 C 0.068 0.000 13.000 17 H 2 Pt 0.098 0.000 13.000 18 H 2 H 0.120 0.000 13.000 19 H 2 C 0.130 0.000 13.000 20 H 2 Pt 0.165 0.000 13.000 21 H 2 H 0.240 0.000 13.000 22 H 2 C 0.270 0.000 13.000 23 H 2 Pt 0.290 0.000 13.000 24 H 2 H 0.550 0.000 13.000 25 H 2 Pt 0.600 0.000 13.000 26 H 2 C 0.700 0.000 13.000 27 H 3 H C 0.000 -1.000 1.000 13.000 28 H 3 C Pt 0.000 -1.000 1.000 13.000 29 H 3 Pt Pt 0.000 -1.000 1.000 13.000 30 H 3 H Pt 0.000 -1.000 1.050 13.000 31 H 3 H Pt 0.000 1.000 1.050 13.000 32 H 3 C Pt 0.000 1.000 1.050 13.000 33 H 3 Pt Pt 0.000 1.000 1.050 13.000 34 H 3 C Pt 0.000 -1.000 1.270 13.000 35 H 3 Pt Pt 0.000 -1.000 1.270 13.000 36 H 3 H H 0.000 -1.000 1.300 13.000 37 H 3 H C 0.000 -1.000 1.300 13.000 38 H 3 C Pt 0.000 -1.000 1.650 13.000 39 H 3 Pt Pt 0.000 -1.000 1.650 13.000 40 H 3 H Pt 0.000 -1.000 1.700 13.000 41 H 3 H Pt 0.000 1.000 1.700 13.000 42 H 3 C Pt 0.000 1.000 1.700 13.000 43 H 3 Pt Pt 0.000 1.000 1.700 13.000 44 H 3 H C 0.000 -1.000 1.800 13.000 45 H 3 H H 0.000 -1.000 1.900 13.000 46 H 3 C Pt 0.000 -1.000 2.150 13.000 47 H 3 Pt Pt 0.000 -1.000 2.150 13.000 48 H 3 H C 0.000 -1.000 2.500 13.000 49 H 3 H H 0.000 -1.000 2.800 13.000 50 H 3 C Pt 0.000 -1.000 2.900 13.000 51 H 3 Pt Pt 0.000 -1.000 2.900 13.000 52 H 3 H Pt 0.000 -1.000 3.000 13.000 53 H 3 H Pt 0.000 1.000 3.000 13.000 54 H 3 C Pt 0.000 1.000 3.000 13.000 55 H 3 Pt Pt 0.000 1.000 3.000 13.000 56 H 3 H C 0.000 -1.000 3.500 13.000 57 H 3 C Pt 0.000 -1.000 4.000 13.000 58 H 3 Pt Pt 0.000 -1.000 4.000 13.000 59 H 3 H H 0.000 -1.000 4.300 13.000 60 H 3 H H 0.000 1.000 5.000 13.000 61 H 3 H Pt 0.000 -1.000 6.000 13.000 62 H 3 H Pt 0.000 1.000 6.000 13.000 63 H 3 C Pt 0.000 1.000 6.000 13.000 64 H 3 Pt Pt 0.000 1.000 6.000 13.000 65 H 3 H H 0.000 -1.000 7.000 13.000 66 H 3 H H 0.000 1.000 7.500 13.000 67 H 3 H C 0.000 1.000 9.000 13.000 68 H 3 H H 0.000 1.000 12.000 13.000 69 H 3 H C 0.000 1.000 13.000 13.000 70 H 3 H Pt 0.000 -1.000 15.000 13.000 71 H 3 H Pt 0.000 1.000 15.000 13.000 72 H 3 C Pt 0.000 1.000 15.000 13.000 73 H 3 Pt Pt 0.000 1.000 15.000 13.000 74 H 3 H H 0.000 1.000 20.000 13.000 75 H 3 H C 0.000 1.000 21.000 13.000 76 H 3 H C 0.000 1.000 38.000 13.000 77 H 3 H H 0.000 1.000 40.000 13.000 78 H 3 H Pt 0.000 -1.000 68.000 13.000 79 H 3 H Pt 0.000 1.000 68.000 13.000 80 H 3 C Pt 0.000 1.000 68.000 13.000 81 H 3 Pt Pt 0.000 1.000 68.000 13.000 82 H 3 H C 0.000 1.000 80.000 13.000 ------------------------------------------------------------- short range atomic symmetry functions element C : ------------------------------------------------------------- 1 C 2 H 0.000 0.000 13.000 2 C 2 Pt 0.000 0.000 13.000 3 C 2 Pt 0.004 0.000 13.000 4 C 2 H 0.007 0.000 13.000 5 C 2 Pt 0.011 0.000 13.000 6 C 2 H 0.018 0.000 13.000 7 C 2 Pt 0.021 0.000 13.000 8 C 2 Pt 0.034 0.000 13.000 9 C 2 H 0.036 0.000 13.000 10 C 2 Pt 0.055 0.000 13.000 11 C 2 H 0.068 0.000 13.000 12 C 2 Pt 0.088 0.000 13.000 13 C 2 H 0.130 0.000 13.000 14 C 2 Pt 0.145 0.000 13.000 15 C 2 Pt 0.260 0.000 13.000 16 C 2 H 0.270 0.000 13.000 17 C 2 Pt 0.500 0.000 13.000 18 C 2 H 0.700 0.000 13.000 19 C 3 H Pt 0.000 -1.000 1.000 13.000 20 C 3 Pt Pt 0.000 -1.000 1.000 13.000 21 C 3 H Pt 0.000 1.000 1.050 13.000 22 C 3 Pt Pt 0.000 1.000 1.050 13.000 23 C 3 H H 0.000 1.000 1.200 13.000 24 C 3 H Pt 0.000 -1.000 1.270 13.000 25 C 3 Pt Pt 0.000 -1.000 1.270 13.000 26 C 3 H Pt 0.000 -1.000 1.650 13.000 27 C 3 Pt Pt 0.000 -1.000 1.650 13.000 28 C 3 H Pt 0.000 1.000 1.700 13.000 29 C 3 Pt Pt 0.000 1.000 1.700 13.000 30 C 3 H H 0.000 1.000 1.800 13.000 31 C 3 H Pt 0.000 -1.000 2.150 13.000 32 C 3 Pt Pt 0.000 -1.000 2.150 13.000 33 C 3 H Pt 0.000 -1.000 2.900 13.000 34 C 3 Pt Pt 0.000 -1.000 2.900 13.000 35 C 3 H H 0.000 1.000 3.000 13.000 36 C 3 H Pt 0.000 1.000 3.000 13.000 37 C 3 Pt Pt 0.000 1.000 3.000 13.000 38 C 3 H Pt 0.000 -1.000 4.000 13.000 39 C 3 Pt Pt 0.000 -1.000 4.000 13.000 40 C 3 H H 0.000 -1.000 5.000 13.000 41 C 3 H H 0.000 1.000 5.300 13.000 42 C 3 H Pt 0.000 1.000 6.000 13.000 43 C 3 Pt Pt 0.000 1.000 6.000 13.000 44 C 3 H H 0.000 -1.000 8.000 13.000 45 C 3 H H 0.000 1.000 10.000 13.000 46 C 3 H H 0.000 -1.000 13.000 13.000 47 C 3 H Pt 0.000 1.000 15.000 13.000 48 C 3 Pt Pt 0.000 1.000 15.000 13.000 49 C 3 H H 0.000 -1.000 23.000 13.000 50 C 3 H H 0.000 -1.000 50.000 13.000 51 C 3 H Pt 0.000 1.000 68.000 13.000 52 C 3 Pt Pt 0.000 1.000 68.000 13.000 ------------------------------------------------------------- short range atomic symmetry functions element Pt : ------------------------------------------------------------- 1 Pt 2 H 0.000 0.000 13.000 2 Pt 2 C 0.000 0.000 13.000 3 Pt 2 Pt 0.000 0.000 13.000 4 Pt 2 C 0.004 0.000 13.000 5 Pt 2 H 0.005 0.000 13.000 6 Pt 2 Pt 0.005 0.000 13.000 7 Pt 2 C 0.011 0.000 13.000 8 Pt 2 H 0.012 0.000 13.000 9 Pt 2 Pt 0.012 0.000 13.000 10 Pt 2 C 0.021 0.000 13.000 11 Pt 2 H 0.022 0.000 13.000 12 Pt 2 Pt 0.022 0.000 13.000 13 Pt 2 C 0.034 0.000 13.000 14 Pt 2 H 0.037 0.000 13.000 15 Pt 2 Pt 0.037 0.000 13.000 16 Pt 2 C 0.055 0.000 13.000 17 Pt 2 H 0.060 0.000 13.000 18 Pt 2 Pt 0.060 0.000 13.000 19 Pt 2 C 0.088 0.000 13.000 20 Pt 2 H 0.098 0.000 13.000 21 Pt 2 Pt 0.098 0.000 13.000 22 Pt 2 C 0.145 0.000 13.000 23 Pt 2 H 0.165 0.000 13.000 24 Pt 2 Pt 0.165 0.000 13.000 25 Pt 2 C 0.260 0.000 13.000 26 Pt 2 H 0.290 0.000 13.000 27 Pt 2 Pt 0.300 0.000 13.000 28 Pt 2 C 0.500 0.000 13.000 29 Pt 2 H 0.600 0.000 13.000 30 Pt 3 H H 0.000 -1.000 1.000 13.000 31 Pt 3 H C 0.000 -1.000 1.000 13.000 32 Pt 3 H Pt 0.000 -1.000 1.050 13.000 33 Pt 3 C Pt 0.000 -1.000 1.050 13.000 34 Pt 3 Pt Pt 0.000 -1.000 1.050 13.000 35 Pt 3 H H 0.000 1.000 1.050 13.000 36 Pt 3 H C 0.000 1.000 1.050 13.000 37 Pt 3 H Pt 0.000 1.000 1.050 13.000 38 Pt 3 C Pt 0.000 1.000 1.050 13.000 39 Pt 3 Pt Pt 0.000 1.000 1.050 13.000 40 Pt 3 H H 0.000 -1.000 1.270 13.000 41 Pt 3 H C 0.000 -1.000 1.270 13.000 42 Pt 3 H H 0.000 -1.000 1.650 13.000 43 Pt 3 H C 0.000 -1.000 1.650 13.000 44 Pt 3 H Pt 0.000 -1.000 1.700 13.000 45 Pt 3 C Pt 0.000 -1.000 1.700 13.000 46 Pt 3 Pt Pt 0.000 -1.000 1.700 13.000 47 Pt 3 H H 0.000 1.000 1.700 13.000 48 Pt 3 H C 0.000 1.000 1.700 13.000 49 Pt 3 H Pt 0.000 1.000 1.700 13.000 50 Pt 3 C Pt 0.000 1.000 1.700 13.000 51 Pt 3 Pt Pt 0.000 1.000 1.700 13.000 52 Pt 3 H H 0.000 -1.000 2.150 13.000 53 Pt 3 H C 0.000 -1.000 2.150 13.000 54 Pt 3 H H 0.000 -1.000 2.900 13.000 55 Pt 3 H C 0.000 -1.000 2.900 13.000 56 Pt 3 H Pt 0.000 -1.000 3.000 13.000 57 Pt 3 C Pt 0.000 -1.000 3.000 13.000 58 Pt 3 Pt Pt 0.000 -1.000 3.000 13.000 59 Pt 3 H H 0.000 1.000 3.000 13.000 60 Pt 3 H C 0.000 1.000 3.000 13.000 61 Pt 3 H Pt 0.000 1.000 3.000 13.000 62 Pt 3 C Pt 0.000 1.000 3.000 13.000 63 Pt 3 Pt Pt 0.000 1.000 3.000 13.000 64 Pt 3 H H 0.000 -1.000 4.000 13.000 65 Pt 3 H C 0.000 -1.000 4.000 13.000 66 Pt 3 H Pt 0.000 -1.000 6.000 13.000 67 Pt 3 C Pt 0.000 -1.000 6.000 13.000 68 Pt 3 Pt Pt 0.000 -1.000 6.000 13.000 69 Pt 3 H H 0.000 1.000 6.000 13.000 70 Pt 3 H C 0.000 1.000 6.000 13.000 71 Pt 3 H Pt 0.000 1.000 6.000 13.000 72 Pt 3 C Pt 0.000 1.000 6.000 13.000 73 Pt 3 Pt Pt 0.000 1.000 6.000 13.000 74 Pt 3 H Pt 0.000 -1.000 15.000 13.000 75 Pt 3 C Pt 0.000 -1.000 15.000 13.000 76 Pt 3 Pt Pt 0.000 -1.000 15.000 13.000 77 Pt 3 H H 0.000 1.000 15.000 13.000 78 Pt 3 H C 0.000 1.000 15.000 13.000 79 Pt 3 H Pt 0.000 1.000 15.000 13.000 80 Pt 3 C Pt 0.000 1.000 15.000 13.000 81 Pt 3 Pt Pt 0.000 1.000 15.000 13.000 82 Pt 3 H Pt 0.000 -1.000 68.000 13.000 83 Pt 3 H H 0.000 1.000 68.000 13.000 84 Pt 3 H C 0.000 1.000 68.000 13.000 85 Pt 3 H Pt 0.000 1.000 68.000 13.000 86 Pt 3 C Pt 0.000 1.000 68.000 13.000 87 Pt 3 Pt Pt 0.000 1.000 68.000 13.000 ------------------------------------------------------------- ============================================================= Short range symmetry function values for element H Training set: min max average range stddev range/stddev 1 1.44620682 2.78874791 2.46692446 1.34254109 0.13555785 9.90382406 2 0.57664859 0.98188137 0.92661832 0.40523278 0.04658476 8.69882776 3 0.00103680 11.36471876 2.89355377 11.36368196 2.40963726 4.71593056 4 0.00045520 8.96175442 2.11176613 8.96129922 1.86890096 4.79495673 5 1.02824828 2.69412152 2.25249607 1.66587324 0.18093231 9.20716305 6 0.44478253 0.97333712 0.89422431 0.52855459 0.06403014 8.25477795 7 0.00014379 6.69626693 1.41536361 6.69612314 1.35882810 4.92786626 8 0.60948404 2.55204097 1.96033219 1.94255694 0.21601006 8.99290030 9 0.29146151 0.96006043 0.84679299 0.66859892 0.08233597 8.12037416 10 0.00002772 4.72913468 0.85906050 4.72910697 0.91852912 5.14856511 11 0.27785982 2.34743956 1.59025754 2.06957974 0.22815269 9.07102933 12 0.14617794 0.93872443 0.77632006 0.79254649 0.09877924 8.02341175 13 0.00000235 3.13379837 0.46117320 3.13379602 0.56909137 5.50666587 14 0.00000005 1.97157567 0.21784885 1.97157562 0.32380839 6.08871069 15 0.06892967 2.02654318 1.10947806 1.95761352 0.20659305 9.47569902 16 0.04438789 0.90195779 0.66793232 0.85756989 0.10829845 7.91857960 17 0.00000000 1.14681342 0.08605699 1.14681342 0.16326509 7.02424134 18 0.00589714 1.55025653 0.58383717 1.54435939 0.14558249 10.60813977 19 0.00446730 0.83477011 0.50289811 0.83030280 0.10279255 8.07746073 20 0.00000000 0.56445255 0.02616190 0.56445255 0.06672179 8.45979376 21 0.00003033 0.88153092 0.15156902 0.88150059 0.05988672 14.71946687 22 0.00002505 0.70089391 0.26907691 0.70086886 0.07528015 9.31014125 23 0.00000000 0.32784963 0.00512826 0.32784963 0.01787913 18.33699824 24 0.00000000 0.55829044 0.00613480 0.55829044 0.00902838 61.83725778 25 0.00000000 0.10527871 0.00023248 0.10527871 0.00146223 71.99859877 26 0.00000000 0.40971892 0.04214231 0.40971892 0.02363445 17.33566523 27 0.01643565 1.65854073 0.42132348 1.64210508 0.12785490 12.84350485 28 0.00000000 4.28537187 0.73857041 4.28537187 0.81733555 5.24309982 29 0.00000000 11.10816335 0.85673894 11.10816335 1.33901597 8.29576611 30 0.00000000 8.55404340 1.48621062 8.55404340 1.61697531 5.29015092 31 0.00000000 10.54919963 2.33029123 10.54919963 2.18735909 4.82280192 32 0.00000000 3.81088098 0.90078980 3.81088098 0.89905029 4.23878511 33 0.00000000 24.52511794 3.68939391 24.52511794 4.36122876 5.62344222 34 0.00000000 3.93043870 0.63287554 3.93043870 0.72696362 5.40665115 35 0.00000000 8.88410349 0.59306603 8.88410349 0.99873315 8.89537257 36 0.00991532 2.14617885 0.56735285 2.13626353 0.18147270 11.77181788 37 0.00432561 1.42616415 0.22027141 1.42183853 0.09852063 14.43188684 38 0.00000000 3.49701480 0.52339664 3.49701480 0.62994264 5.55132259 39 0.00000000 6.80422048 0.37212074 6.80422048 0.69846294 9.74170584 40 0.00000000 6.66037420 1.01240718 6.66037420 1.20178259 5.54207913 41 0.00000000 9.48037971 1.86913582 9.48037971 1.80685180 5.24690499 42 0.00000000 3.52196990 0.69846001 3.52196990 0.73674345 4.78045633 43 0.00000000 20.71499008 3.28357128 20.71499008 3.80317598 5.44676086 44 0.00048700 1.29245654 0.08002579 1.29196954 0.07324529 17.63894279 45 0.00121207 1.78479361 0.26444314 1.78358154 0.12851031 13.87889831 46 0.00000000 3.07595497 0.42308785 3.07595497 0.53685247 5.72960939 47 0.00000000 5.11768080 0.21853345 5.11768080 0.47308236 10.81773761 48 0.00002341 1.22569933 0.02411475 1.22567592 0.05620383 21.80769444 49 0.00006428 1.60459638 0.09151778 1.60453210 0.08950828 17.92607354 50 0.00000000 2.63434501 0.32535251 2.63434501 0.44083236 5.97584304 51 0.00000000 3.67733671 0.11324535 3.67733671 0.29990633 12.26161747 52 0.00000000 4.58814880 0.59014002 4.58814880 0.79066314 5.80291223 53 0.00000000 7.88037857 1.33293120 7.88037857 1.36823724 5.75951184 54 0.00000000 3.08958282 0.47636264 3.08958282 0.55689749 5.54784839 55 0.00000000 15.78053235 2.66832123 15.78053235 3.00626507 5.24921521 56 0.00000028 1.20683620 0.00791029 1.20683592 0.04334786 27.84072769 57 0.00000000 2.24246614 0.24013352 2.24246614 0.35108911 6.38717080 58 0.00000000 2.61046546 0.05401365 2.61046546 0.18445051 14.15266095 59 0.00000039 1.43911552 0.02198331 1.43911513 0.06170788 23.32141709 60 0.03739826 2.53727633 0.84200557 2.49987807 0.22930316 10.90206547 61 0.00000000 2.77352068 0.28463470 2.77352068 0.43953767 6.31008635 62 0.00000000 5.71718525 0.78705559 5.71718525 0.90118709 6.34406030 63 0.00000000 2.34708238 0.26604184 2.34708238 0.37092788 6.32759758 64 0.00000000 9.89402834 1.79326803 9.89402834 1.95676309 5.05632410 65 0.00000000 1.20614241 0.00593741 1.20614241 0.04119341 29.27998511 66 0.00549061 2.02828558 0.45233032 2.02279497 0.18854466 10.72846572 67 0.28976762 3.14833397 1.78778842 2.85856635 0.27130538 10.53634249 68 0.00016340 1.64033136 0.16527332 1.64016796 0.14065711 11.66075388 69 0.09819300 2.73024493 1.26105037 2.63205192 0.25425083 10.35218615 70 0.00000000 1.83907677 0.10553737 1.83907677 0.19066761 9.64545999 71 0.00000000 3.29914453 0.33550330 3.29914453 0.45921362 7.18433506 72 0.00000000 1.36458074 0.10547955 1.36458074 0.19132648 7.13221055 73 0.00000000 4.17172152 0.75559533 4.17172152 0.81974980 5.08901803 74 0.00000038 1.32516188 0.04211371 1.32516150 0.09347264 14.17699846 75 0.01242303 2.27378688 0.65960089 2.26136385 0.22674462 9.97317550 76 0.00018187 1.93559009 0.20491848 1.93540822 0.17242584 11.22458318 77 0.00000000 1.06411036 0.00907492 1.06411036 0.04882574 21.79404510 78 0.00000000 1.35458070 0.02069648 1.35458070 0.06081380 22.27423326 79 0.00000000 1.57837576 0.06861048 1.57837576 0.12898847 12.23656449 80 0.00000000 1.05808501 0.02078794 1.05808501 0.05632770 18.78445101 81 0.00000000 1.04825145 0.08359660 1.04825145 0.11426152 9.17414245 82 0.00000001 1.51701381 0.03462053 1.51701380 0.10041999 15.10669069 ============================================================= Short range symmetry function values for element C Training set: min max average range stddev range/stddev 1 3.29423489 3.82969669 3.70647330 0.53546180 0.08800583 6.08439012 2 0.00560014 7.36147046 2.78213873 7.35587032 2.13613968 3.44353434 3 0.00279013 5.81901972 2.07835281 5.81622958 1.67297287 3.47658333 4 3.00524556 3.75158871 3.57689724 0.74634315 0.12099616 6.16832113 5 0.00102030 4.28503064 1.41151581 4.28401034 1.21112322 3.53722089 6 2.64049869 3.63244886 3.38717196 0.99195017 0.15551953 6.37829969 7 0.00022609 2.93416467 0.85492619 2.93393858 0.79728159 3.67992764 8 0.00002596 1.91776778 0.46556418 1.91774182 0.47941868 4.00014000 9 2.14970106 3.44658458 3.10528023 1.29688352 0.18647611 6.95469003 10 0.00000090 1.15002234 0.21457591 1.15002144 0.24909497 4.61679910 11 1.51177857 3.14206883 2.67172928 1.63029026 0.20466177 7.96577834 12 0.00000000 0.60875773 0.08162558 0.60875773 0.10882460 5.59393508 13 0.80964614 2.63478762 2.01159244 1.82514148 0.19568784 9.32680046 14 0.00000000 0.27261366 0.02200385 0.27261366 0.03504087 7.77987711 15 0.00000000 0.10016559 0.00262663 0.10016559 0.00565491 17.71301620 16 0.23420131 1.79688660 1.07630765 1.56268530 0.14658944 10.66028559 17 0.00000000 0.01339718 0.00006019 0.01339718 0.00026271 50.99511735 18 0.00945832 0.62285348 0.16856926 0.61339516 0.04823989 12.71551642 19 0.00000603 11.43584113 2.79506292 11.43583510 2.70731508 4.22405031 20 0.00000000 3.75956404 0.67665851 3.75956404 0.77629100 4.84298289 21 0.00007651 14.20105293 3.76502921 14.20097642 3.31691788 4.28137715 22 0.00000000 13.16168135 3.33894728 13.16168135 3.39881190 3.87243594 23 1.49188702 5.14649738 2.41923505 3.65461037 0.19909638 18.35598595 24 0.00000389 10.07452600 2.37740198 10.07452211 2.33009891 4.32364569 25 0.00000000 2.72674384 0.44817859 2.72674384 0.52981341 5.14661158 26 0.00000229 8.61831854 1.95013909 8.61831625 1.93795004 4.44713025 27 0.00000000 1.81682612 0.26193927 1.81682612 0.32290995 5.62641729 28 0.00004360 11.82393917 2.97567453 11.82389557 2.59873000 4.54987458 29 0.00000000 11.49342912 2.99688691 11.49342912 3.02037983 3.80529264 30 0.78209496 4.01381415 1.35875441 3.23171919 0.17274340 18.70820685 31 0.00000119 7.22487664 1.56359265 7.22487545 1.57588830 4.58463678 32 0.00000000 1.13739710 0.13834025 1.13739710 0.17987330 6.32332356 33 0.00000021 5.78523607 1.19166238 5.78523586 1.21872122 4.74697231 34 0.00000000 0.62460958 0.06005783 0.62460958 0.08407546 7.42915465 35 0.21770495 2.58124344 0.47478635 2.36353849 0.17299399 13.66254647 36 0.00001443 9.12905760 2.09147335 9.12904318 1.81862420 5.01975239 37 0.00000000 9.10912175 2.45910487 9.10912175 2.43958537 3.73388112 38 0.00000001 4.42780241 0.87136760 4.42780240 0.90209938 4.90833103 39 0.00000000 0.30115984 0.02166403 0.30115984 0.03336457 9.02633561 40 0.30501380 2.64225266 1.24957759 2.33723885 0.14438017 16.18808760 41 0.01923223 1.60086024 0.09858977 1.58162801 0.13023102 12.14478677 42 0.00000122 6.38079638 1.22635635 6.38079516 1.07868486 5.91534694 43 0.00000000 5.98706489 1.66409011 5.98706489 1.61387265 3.70975051 44 0.06463898 1.92225646 0.49090451 1.85761748 0.14768826 12.57796299 45 0.00013495 1.26532806 0.02050589 1.26519311 0.08056482 15.70403864 46 0.00602513 1.57133580 0.14291639 1.56531067 0.13450929 11.63719353 47 0.00000000 3.88013427 0.52774389 3.88013427 0.48947644 7.92711142 48 0.00000000 2.54511884 0.69891856 2.54511884 0.67154106 3.78996756 49 0.00006598 1.41473334 0.03505243 1.41466736 0.09892484 14.30042540 50 0.00000000 1.37821762 0.01112387 1.37821762 0.06702206 20.56364024 51 0.00000000 1.78317634 0.12209240 1.78317634 0.16024993 11.12747011 52 0.00000000 0.46926859 0.07659983 0.46926859 0.09071595 5.17294463 ============================================================= Short range symmetry function values for element Pt Training set: min max average range stddev range/stddev 1 0.00000000 3.32938091 0.25720478 3.32938091 0.55859914 5.96023277 2 0.00000000 0.88261868 0.06182531 0.88261868 0.14354222 6.14884350 3 8.80545225 15.76379474 12.92427325 6.95834249 2.22735416 3.12403955 4 0.00000000 0.84997131 0.04618562 0.84997131 0.11584771 7.33697121 5 0.00000000 3.14201468 0.18771254 3.14201468 0.43782269 7.17645470 6 6.72091157 12.14567453 9.91936661 5.42476296 1.68871388 3.21236358 7 0.00000000 0.80493419 0.03136702 0.80493419 0.08873219 9.07150172 8 0.00000000 2.90526242 0.12581010 2.90526242 0.32592872 8.91379689 9 4.74633381 8.74493233 7.09061542 3.99859852 1.18451406 3.37572904 10 0.00000000 0.74336809 0.01899836 0.74336809 0.06410695 11.59574934 11 0.00000000 2.61204925 0.07636093 2.61204925 0.22913354 11.39968096 12 3.03445105 5.79735672 4.63980301 2.76290567 0.75418065 3.66345340 13 0.00000000 0.66389190 0.01034587 0.66389190 0.04377672 15.16540910 14 0.00000000 2.24638086 0.04099317 2.24638086 0.14898922 15.07747276 15 1.65196741 3.42878109 2.66639072 1.77681369 0.41927076 4.23786692 16 0.00000000 0.55681306 0.00476835 0.55681306 0.02676118 20.80674850 17 0.00000000 1.81263112 0.01936434 1.81263112 0.08768076 20.67307620 18 0.71390369 1.72898417 1.26065448 1.01508048 0.19405504 5.23088951 19 0.00000000 0.42234873 0.00181390 0.42234873 0.01393298 30.31288207 20 0.00000000 1.31270528 0.00764951 1.31270528 0.04401508 29.82398867 21 0.19353014 0.63167032 0.40363069 0.43814018 0.06410833 6.83437245 22 0.00000000 0.26201880 0.00048897 0.26201880 0.00520948 50.29649101 23 0.00000000 0.78597194 0.00232550 0.78597194 0.01755964 44.76013454 24 0.02114692 0.13573355 0.05876548 0.11458663 0.01115300 10.27406229 25 0.00000000 0.10000402 0.00005837 0.10000402 0.00089254 112.04367074 26 0.00000000 0.33862567 0.00045585 0.33862567 0.00482564 70.17218249 27 0.00028244 0.00975161 0.00134530 0.00946917 0.00049114 19.27979469 28 0.00000000 0.01339714 0.00000134 0.01339714 0.00004007 334.37748398 29 0.00000000 0.10533753 0.00002066 0.10533753 0.00043127 244.24867775 30 0.00000000 1.78487626 0.01242469 1.78487626 0.06569929 27.16736011 31 0.00000000 0.71183316 0.00457302 0.71183316 0.02683227 26.52899714 32 0.00000000 10.36382957 0.24495511 10.36382957 0.76940006 13.47001403 33 0.00000000 3.14949444 0.05547064 3.14949444 0.20945840 15.03637172 34 4.36805216 15.13764560 9.97034716 10.76959343 2.92223507 3.68539599 35 0.00000000 5.79392397 0.16094290 5.79392397 0.52460924 11.04426599 36 0.00000000 4.94563618 0.14273489 4.94563618 0.46668722 10.59732517 37 0.00000000 10.11538734 0.54971694 10.11538734 1.28769475 7.85542329 38 0.00000000 2.51359369 0.11981360 2.51359369 0.30956605 8.11973294 39 14.49977603 39.54738464 28.11656887 25.04760861 7.13467958 3.51068444 40 0.00000000 1.28278554 0.00695918 1.28278554 0.04248014 30.19730329 41 0.00000000 0.54182511 0.00221446 0.54182511 0.01621957 33.40564952 42 0.00000000 0.94004512 0.00338128 0.94004512 0.02522200 37.27083872 43 0.00000000 0.41876871 0.00095055 0.41876871 0.00950265 44.06862934 44 0.00000000 7.66554012 0.14819806 7.66554012 0.51454769 14.89762801 45 0.00000000 2.36878423 0.03347987 2.36878423 0.14315199 16.54733724 46 2.20727066 8.69493793 5.53731700 6.48766727 1.69815615 3.82041857 47 0.00000000 5.34896967 0.15398544 5.34896967 0.49540651 10.79713242 48 0.00000000 4.71358566 0.14006307 4.71358566 0.45474187 10.36540942 49 0.00000000 7.66246166 0.45766610 7.66246166 1.05187206 7.28459473 50 0.00000000 1.98721056 0.09886638 1.98721056 0.24955801 7.96292047 51 12.53647304 33.49503966 23.97264742 20.95856662 5.98160758 3.50383511 52 0.00000000 0.71262377 0.00153160 0.71262377 0.01453528 49.02719084 53 0.00000000 0.32390969 0.00040931 0.32390969 0.00564781 57.35133665 54 0.00000000 0.52161563 0.00061505 0.52161563 0.00772121 67.55622180 55 0.00000000 0.22851466 0.00016522 0.22851466 0.00304728 74.98965257 56 0.00000000 4.86001505 0.07279064 4.86001505 0.28795822 16.87750084 57 0.00000000 1.49160062 0.01618806 1.49160062 0.08089841 18.43794645 58 0.83711188 4.13510715 2.46553275 3.29799528 0.79649922 4.14061329 59 0.00000000 4.58142452 0.14182863 4.58142452 0.44652382 10.26020175 60 0.00000000 4.40010995 0.13519247 4.40010995 0.43364650 10.14676697 61 0.00000000 5.53781230 0.33993530 5.53781230 0.77044072 7.18784994 62 0.00000000 1.36057786 0.07219767 1.36057786 0.18005326 7.55653006 63 9.77362266 25.37347776 18.30595772 15.59985510 4.45662224 3.50037635 64 0.00000000 0.36506994 0.00023562 0.36506994 0.00382092 95.54492812 65 0.00000000 0.14239197 0.00006113 0.14239197 0.00141250 100.80863002 66 0.00000000 2.46968721 0.02845974 2.46968721 0.12930022 19.10041035 67 0.00000000 0.76285726 0.00610204 0.76285726 0.03629320 21.01929017 68 0.25078174 1.63731966 0.89464176 1.38653792 0.29543579 4.69319550 69 0.00000000 3.66206047 0.11978394 3.66206047 0.36379988 10.06613993 70 0.00000000 3.83470982 0.12555403 3.83470982 0.39379033 9.73794820 71 0.00000000 3.58618143 0.20604663 3.58618143 0.47038372 7.62394887 72 0.00000000 0.89050303 0.04230172 0.89050303 0.10789458 8.25345485 73 6.19147285 15.43793360 11.22923601 9.24646075 2.63101295 3.51441096 74 0.00000000 0.99487511 0.00873922 0.99487511 0.04500033 22.10817409 75 0.00000000 0.33289482 0.00184046 0.33289482 0.01321321 25.19409090 76 0.06768852 0.61873129 0.30802034 0.55104277 0.09956148 5.53469842 77 0.00000000 2.55736962 0.07936733 2.55736962 0.22850868 11.19156422 78 0.00000000 2.93951086 0.10373470 2.93951086 0.30995254 9.48374495 79 0.00000000 1.95717449 0.08322973 1.95717449 0.19936522 9.81703070 80 0.00000000 0.46654114 0.01570061 0.46654114 0.04358481 10.70421411 81 2.48725545 5.91879134 4.23103916 3.43153589 0.89623008 3.82885597 82 0.00000000 0.52313378 0.00153796 0.52313378 0.01142734 45.77913869 83 0.00000000 1.66338996 0.01951596 1.66338996 0.05952686 27.94351942 84 0.00000000 1.57274190 0.04664387 1.57274190 0.12590548 12.49144880 85 0.00000000 0.91107119 0.01229582 0.91107119 0.04030104 22.60663989 86 0.00000000 0.29678693 0.00203288 0.29678693 0.01043837 28.43230642 87 0.31450738 0.94457951 0.60448394 0.63007213 0.08449059 7.45730569 ------------------------------------------------------------- Energies in training set (Ha/atom): Emin Emax average stddev range Eshort -0.102944 -0.089544 -0.101135 0.001663 0.013400 Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 Etot -0.102944 -0.089544 -0.101135 0.001663 0.013400 ------------------------------------------------------------- Energies in training set (eV/atom): Emin Emax average stddev range Eshort -2.801208 -2.436574 -2.751978 0.045262 0.364634 Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 Etot -2.801208 -2.436574 -2.751978 0.045262 0.364634 ------------------------------------------------------------- Force vectors in training set (Ha/Bohr): Fmin Fmax average stddev range H 0.000000 1.445174 0.042190 0.045598 1.445174 C 0.000000 1.483517 0.090410 0.079738 1.483517 Pt 0.000000 0.906184 0.019987 0.018467 0.906184 ------------------------------------------------------------- Force vectors in training set (eV/Bohr): Fmin Fmax average stddev range H 0.000000 39.324630 1.148020 1.240779 39.324630 C 0.000000 40.367981 2.460133 2.169759 40.367981 Pt 0.000000 24.658173 0.543867 0.502509 24.658173 ------------------------------------------------------------- Force components in training set (Ha/Bohr): Fmin Fmax range H 0.000000 1.445174 1.445174 C 0.000000 1.483517 1.483517 Pt 0.000000 0.906184 0.906184 ------------------------------------------------------------- Force components in training set (eV/Bohr): Fmin Fmax range H 0.000000 39.324630 39.324630 C 0.000000 40.367981 40.367981 Pt 0.000000 24.658173 24.658173 ------------------------------------------------------------- number of training points 35992 number of training atoms 1799600 number of training forces 5398800 number of testing points 4008 number of testing atoms 200400 number of testing forces 601200 ------------------------------------------------------------- Number of atoms for each element: training: testing: 1 H 143968 16032 2 C 35992 4008 3 Pt 1619640 180360 ------------------------------------------------------------- initialization time (min): 1.00 ------------------------------------------------------------- Did you check your output file for warnings? ;-) ------------------------------------------------------------- Short range energies below 10000.000 Ha/atom are used for fitting and Eshort RMSE! => Fitted energy range has width of 0.013 Ha/atom = 0.365 eV/atom => Number of short range training energies below max_energy: 35992 Force components below 10000.000 Ha/Bohr are used for fitting and Fshort RMSE! H => Fitted force range has width of 1.445 Ha/Bohr = 39.325 eV/Bohr H => Number of short range training force components below max_force: 431904 C => Fitted force range has width of 1.484 Ha/Bohr = 40.368 eV/Bohr C => Number of short range training force components below max_force: 107976 Pt => Fitted force range has width of 0.906 Ha/Bohr = 24.658 eV/Bohr Pt => Number of short range training force components below max_force: 4858920 ------------------------------------------------------------------------------- RMSEs (energies: eV/atom, forces: eV/Bohr): --- E_short: --- - time - /atom min epoch train test ENERGY 0 0.008300 0.008240 9.96 FORCES 0 0.054584 0.054326 ------------------------------------------------------------------------------- ENERGY 1 0.000550 0.000584 84.05 FORCES 1 0.024691 0.024657 INFORMATION USED FOR UPDATE (E,F) 1 44453 8461 ------------------------------------------------------------------------------- ENERGY 2 0.000536 0.000580 143.79 FORCES 2 0.023913 0.023818 INFORMATION USED FOR UPDATE (E,F) 2 95500 59508 ------------------------------------------------------------------------------- ENERGY 3 0.000530 0.000575 146.24 FORCES 3 0.023807 0.023894 INFORMATION USED FOR UPDATE (E,F) 3 97567 61575 ------------------------------------------------------------------------------- ENERGY 4 0.000526 0.000575 142.64 FORCES 4 0.023723 0.023984 INFORMATION USED FOR UPDATE (E,F) 4 97376 61384 ------------------------------------------------------------------------------- ENERGY 5 0.000525 0.000576 143.36 FORCES 5 0.023648 0.023917 INFORMATION USED FOR UPDATE (E,F) 5 97850 61858 ------------------------------------------------------------------------------- ENERGY 6 0.000523 0.000574 143.54 FORCES 6 0.023610 0.023928 INFORMATION USED FOR UPDATE (E,F) 6 97798 61806 ------------------------------------------------------------------------------- ENERGY 7 0.000521 0.000574 143.99 FORCES 7 0.023608 0.024131 INFORMATION USED FOR UPDATE (E,F) 7 97907 61915 ------------------------------------------------------------------------------- ENERGY 8 0.000520 0.000577 143.16 FORCES 8 0.023587 0.024310 INFORMATION USED FOR UPDATE (E,F) 8 98060 62068 ------------------------------------------------------------------------------- ENERGY 9 0.000519 0.000574 143.11 FORCES 9 0.023567 0.024323 INFORMATION USED FOR UPDATE (E,F) 9 97848 61856 ------------------------------------------------------------------------------- ENERGY 10 0.000518 0.000574 143.68 FORCES 10 0.023541 0.024448 INFORMATION USED FOR UPDATE (E,F) 10 98051 62059 ------------------------------------------------------------------------------- ENERGY 11 0.000518 0.000574 145.94 FORCES 11 0.023529 0.024389 INFORMATION USED FOR UPDATE (E,F) 11 98112 62120 ------------------------------------------------------------------------------- ENERGY 12 0.000517 0.000574 146.31 FORCES 12 0.023500 0.024039 INFORMATION USED FOR UPDATE (E,F) 12 98113 62121 ------------------------------------------------------------------------------- ENERGY 13 0.000516 0.000574 144.75 FORCES 13 0.023491 0.024039 INFORMATION USED FOR UPDATE (E,F) 13 98640 62648 ------------------------------------------------------------------------------- ENERGY 14 0.000516 0.000575 144.36 FORCES 14 0.023481 0.024097 INFORMATION USED FOR UPDATE (E,F) 14 97980 61988 ------------------------------------------------------------------------------- ENERGY 15 0.000515 0.000574 144.52 FORCES 15 0.023485 0.024025 INFORMATION USED FOR UPDATE (E,F) 15 98750 62758 ------------------------------------------------------------------------------- ENERGY 16 0.000515 0.000574 144.06 FORCES 16 0.023468 0.023972 INFORMATION USED FOR UPDATE (E,F) 16 98426 62434 ------------------------------------------------------------------------------- ENERGY 17 0.000514 0.000574 150.59 FORCES 17 0.023463 0.023960 INFORMATION USED FOR UPDATE (E,F) 17 98082 62090 ------------------------------------------------------------------------------- ENERGY 18 0.000514 0.000574 149.41 FORCES 18 0.023457 0.023970 INFORMATION USED FOR UPDATE (E,F) 18 98458 62466 ------------------------------------------------------------------------------- ENERGY 19 0.000513 0.000574 144.48 FORCES 19 0.023443 0.024000 INFORMATION USED FOR UPDATE (E,F) 19 98310 62318 ------------------------------------------------------------------------------- ENERGY 20 0.000513 0.000574 143.90 FORCES 20 0.023417 0.024025 INFORMATION USED FOR UPDATE (E,F) 20 98274 62282 ============================================================= Best short range fit has been obtained in epoch 19 --- E_short: --- --- F_short: --- train test train test OPTSHORT 0.000513 0.000574 0.023443 0.024000 ------------------------------------------------------------- max Eshort error in last epoch (train set): 0.003381 eV/atom (structure 31073 ) max Eshort error in last epoch (test set) : 0.004558 eV/atom (structure 3469 ) ------------------------------------------------------------- Total runtime (s) : 170847.829 Total runtime (min): 2847.464 Total runtime (h) : 47.458 Normal termination of RuNNer -------------------------------------------------------------